Preface
About the Author
Acknowledgments
1 Introduction
2 Amorphous materials via atomic-scale modelling
3 Molecular dynamics to describe (amorphous) materials
4 A practical roadmap for FPMD on amorphous materials
5 Cases treated via Classical Molecular Dynamics
6 The atomic structure of disordered networks
7 The effect of pressure on the structure of glassy GeSe2 and GeSe4
8 Structural changes with composition in GexSe1-x glassy chalcogenides
9 Moving ahead, better and bigger: GeS2, GeSe9 and GeSe4 vs GeS4
10 Accounting for dispersion forces: glassy GeTe4 and related examples
11 Ternary systems for applications: meeting the challenge
12 Past, Present and Future

This is the first text to describe amorphous materials using molecular dynamics through research conducted by a single author over an extended period of time. The author shows how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances.

First, the reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. The essence of density-functional theory as applied to first-principles modelling is explained in an accessible way. The reader is taken through the key issues to be addressed when facing the challenge of producing temporal averages of microscopic quantities for systems featuring low atomic mobility. Second, a roadmap of correct and efficient use is provided using clear examples.

The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to more experienced researchers.

Dr Carlo Massobrio is a first-class research director at the Institute of Physics and Chemistry of Materials at CNRS/University of Strasbourg in France. Dr Massobrio has researched molecular dynamics for over 35 years.